WebMO Job Summary
267: C6H5OCu, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
5
CuO
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1947.17784709 Hartree
ZPE
0.091450 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1947.078826 Hartree
Enthalpy
-1947.077882 Hartree
Free Energy
-1947.119441 Hartree
C
v
27.509 cal/mol-K
Entropy
87.468 cal/mol-K
Dipole Moment
0.5972 Debye
Server
localhost (799)
CPU time
856.8 sec
Geometry Sequence Energies
Step
Energy
0
-1947.17580088
1
-1947.17693231
2
-1947.17726273
3
-1947.17743854
4
-1947.17754068
5
-1947.17769715
6
-1947.17781500
7
-1947.17784421
8
-1947.17784654
9
-1947.17784695
10
-1947.17784709
11
-1947.17784709
12
-1947.17784709
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.39596
0.14663344199
b
1.21029
0.04037092888
c
1.21029
0.04037092888
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
68.1960
0.0553
2
A
68.3060
0.0553
3
A
273.8000
0.4652
4
A
273.8287
0.4639
5
A
316.5919
4.3749
6
A
383.6803
2.8844
7
A
383.6822
2.8845
8
A
532.3175
4.4423
9
A
619.9169
0.0000
10
A
619.9414
0.0000
11
A
769.3773
0.8689
12
A
769.6259
0.8608
13
A
775.9322
89.8525
14
A
851.0606
0.0001
15
A
851.0778
0.0001
16
A
879.4669
0.0001
17
A
879.5641
0.0001
18
A
1033.3690
16.4067
19
A
1033.4258
16.4094
20
A
1084.0568
0.0001
21
A
1084.1800
0.0000
22
A
1138.4955
0.1382
23
A
1300.8596
0.0000
24
A
1383.7490
0.0000
25
A
1383.7905
0.0000
26
A
1475.0988
0.5326
27
A
1475.1499
0.5316
28
A
2147.8870
928.2248
29
A
3246.1801
0.0000
30
A
3246.2278
0.0000
31
A
3260.4961
5.1083
32
A
3260.5360
5.1097
33
A
3272.1329
3.7907
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL